
 CHEMBL1956439

 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.3368   -2.4380   -0.2548 C   0  0  0  0  0
   -3.2820   -2.2485    1.2675 C   0  0  0  0  0
   -2.1604   -1.2789    1.6708 C   0  0  0  0  0
   -0.8950   -1.6330    0.9532 C   0  0  0  0  0
   -0.8138   -2.4313   -0.1740 C   0  0  0  0  0
   -2.0344   -3.0402   -0.8064 C   0  0  0  0  0
    0.5505   -2.6181   -0.5884 C   0  0  0  0  0
    1.4211   -1.9866    0.2763 C   0  0  0  0  0
    0.6201   -1.0332    1.4384 S   0  0  0  0  0
    2.7941   -1.9490    0.4042 N   0  0  0  0  0
    3.5582   -3.0722    0.1525 C   0  0  0  0  0
    3.1193   -4.1794   -0.1430 O   0  0  0  0  0
    5.0453   -2.8310    0.2640 C   0  0  0  0  0
    5.6330   -2.7806   -1.1430 C   0  0  0  0  0
    7.1370   -2.6642   -1.1495 C   0  0  0  0  0
    7.7734   -1.5309   -0.6240 C   0  0  0  0  0
    9.1655   -1.4218   -0.6573 C   0  0  0  0  0
    9.9273   -2.4414   -1.2233 C   0  0  0  0  0
    9.3097   -3.5717   -1.7519 C   0  0  0  0  0
    7.9182   -3.6832   -1.7138 C   0  0  0  0  0
   11.6411   -2.2989   -1.2760 Cl  0  0  0  0  0
    0.9360   -3.3256   -1.7763 C   0  0  0  0  0
    1.1924   -3.8472   -2.7844 N   0  0  0  0  0
   -3.5192   -1.4650   -0.7287 H   0  0  0  0  0
   -4.1790   -3.0861   -0.5225 H   0  0  0  0  0
   -3.1165   -3.2234    1.7447 H   0  0  0  0  0
   -4.2426   -1.8708    1.6346 H   0  0  0  0  0
   -2.0199   -1.3189    2.7571 H   0  0  0  0  0
   -2.4492   -0.2540    1.4085 H   0  0  0  0  0
   -2.0084   -2.9072   -1.8939 H   0  0  0  0  0
   -2.0236   -4.1189   -0.6068 H   0  0  0  0  0
    3.1626   -1.2548    1.0429 H   0  0  0  0  0
    5.4795   -3.6482    0.8523 H   0  0  0  0  0
    5.2452   -1.9042    0.8134 H   0  0  0  0  0
    5.2118   -1.9337   -1.7001 H   0  0  0  0  0
    5.3295   -3.6776   -1.6990 H   0  0  0  0  0
    7.1915   -0.7197   -0.1931 H   0  0  0  0  0
    9.6473   -0.5382   -0.2480 H   0  0  0  0  0
    9.9014   -4.3659   -2.1990 H   0  0  0  0  0
    7.4477   -4.5698   -2.1356 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956439

>  <PubChem CID>
19220887

>  <Formula>
C18H17ClN2OS

>  <Molecular Weight>
344.857000

>  <IUPAC Name>
3-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CCC3=CC=C(C=C3)Cl)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CCC3=CC=C(C=C3)Cl)C#N

>  <InChI Std. ID>
InChI=1S/C18H17ClN2OS/c19-13-8-5-12(6-9-13)7-10-17(22)21-18-15(11-20)14-3-1-2-4-16(14)23-18/h5-6,8-9H,1-4,7,10H2,(H,21,22)

>  <InChI Key>
AOWKQMUGAQZWET-UHFFFAOYSA-N

